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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.943069 |
| Energy at 298.15K | |
| HF Energy | -153.482817 |
| Nuclear repulsion energy | 73.689556 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3171 | 3073 | 17.78 | |||
| 2 | A' | 3076 | 2981 | 12.09 | |||
| 3 | A' | 3011 | 2919 | 17.97 | |||
| 4 | A' | 1490 | 1444 | 4.80 | |||
| 5 | A' | 1416 | 1372 | 27.62 | |||
| 6 | A' | 1392 | 1350 | 8.30 | |||
| 7 | A' | 1358 | 1316 | 3.22 | |||
| 8 | A' | 1113 | 1078 | 11.06 | |||
| 9 | A' | 1071 | 1038 | 9.91 | |||
| 10 | A' | 898 | 870 | 0.29 | |||
| 11 | A' | 429 | 416 | 5.44 | |||
| 12 | A" | 3183 | 3085 | 19.03 | |||
| 13 | A" | 3054 | 2960 | 5.77 | |||
| 14 | A" | 1478 | 1433 | 4.56 | |||
| 15 | A" | 1256 | 1217 | 0.16 | |||
| 16 | A" | 854 | 827 | 0.09 | |||
| 17 | A" | 245 | 237 | 2.44 | |||
| 18 | A" | 413i | 401i | 23.11 |
| A | B | C |
|---|---|---|
| 1.29479 | 0.31669 | 0.28131 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.057 | -0.577 | 0.000 |
| C2 | 0.000 | 0.521 | 0.000 |
| O3 | -1.313 | 0.064 | 0.000 |
| H4 | 2.067 | -0.138 | 0.000 |
| H5 | 0.951 | -1.210 | 0.892 |
| H6 | 0.951 | -1.210 | -0.892 |
| H7 | 0.097 | 1.190 | 0.879 |
| H8 | 0.097 | 1.190 | -0.879 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5246 | 2.4558 | 1.1011 | 1.0991 | 1.0991 | 2.1946 | 2.1946 | C2 | 1.5246 | 1.3908 | 2.1694 | 2.1679 | 2.1679 | 1.1086 | 1.1086 | O3 | 2.4558 | 1.3908 | 3.3863 | 2.7476 | 2.7476 | 2.0077 | 2.0077 | H4 | 1.1011 | 2.1694 | 3.3863 | 1.7862 | 1.7862 | 2.5325 | 2.5325 | H5 | 1.0991 | 2.1679 | 2.7476 | 1.7862 | 1.7845 | 2.5474 | 3.1028 | H6 | 1.0991 | 2.1679 | 2.7476 | 1.7862 | 1.7845 | 3.1028 | 2.5474 | H7 | 2.1946 | 1.1086 | 2.0077 | 2.5325 | 2.5474 | 3.1028 | 1.7583 | H8 | 2.1946 | 1.1086 | 2.0077 | 2.5325 | 3.1028 | 2.5474 | 1.7583 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.700 | C1 | C2 | H7 | 111.928 | |
| C1 | C2 | H8 | 111.928 | C2 | C1 | H4 | 110.381 | |
| C2 | C1 | H5 | 110.379 | C2 | C1 | H6 | 110.379 | |
| O3 | C2 | H7 | 106.334 | O3 | C2 | H8 | 106.334 | |
| H4 | C1 | H5 | 108.552 | H4 | C1 | H6 | 108.552 | |
| H5 | C1 | H6 | 108.537 | H7 | C2 | H8 | 104.936 |